(5E)-5-[(4-methoxy-2,5-dimethylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C13H14N2O2S — CID 6475231

IUPAC(5E)-5-[(4-methoxy-2,5-dimethylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(C)c(/C=C2/NC(=S)NC2=O)cc1C
InChIInChI=1S/C13H14N2O2S/c1-7-5-11(17-3)8(2)4-9(7)6-10-12(16)15-13(18)14-10/h4-6H,1-3H3,(H2,14,15,16,18)/b10-6+
InChIKeyITHXRURJHNIMDO-UXBLZVDNSA-N
MW262.33 g/mol
LogP1.66
Rot. Bonds2

About (5E)-5-[(4-methoxy-2,5-dimethylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(4-methoxy-2,5-dimethylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 6475231) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is (5E)-5-[(4-methoxy-2,5-dimethylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-methoxy-2,5-dimethylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID6475231
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name(5E)-5-[(4-methoxy-2,5-dimethylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(C)c(/C=C2/NC(=S)NC2=O)cc1C
InChIInChI=1S/C13H14N2O2S/c1-7-5-11(17-3)8(2)4-9(7)6-10-12(16)15-13(18)14-10/h4-6H,1-3H3,(H2,14,15,16,18)/b10-6+
InChIKeyITHXRURJHNIMDO-UXBLZVDNSA-N
XLogP1.66
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-methoxy-2,5-dimethylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(4-methoxy-2,5-dimethylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 6475231) is (5E)-5-[(4-methoxy-2,5-dimethylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-methoxy-2,5-dimethylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-methoxy-2,5-dimethylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is COc1cc(C)c(/C=C2/NC(=S)NC2=O)cc1C.
What is the InChIKey of (5E)-5-[(4-methoxy-2,5-dimethylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ITHXRURJHNIMDO-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-7-5-11(17-3)8(2)4-9(7)6-10-12(16)15-13(18)14-10/h4-6H,1-3H3,(H2,14,15,16,18)/b10-6+.
What are the key properties of (5E)-5-[(4-methoxy-2,5-dimethylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(4-methoxy-2,5-dimethylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 262.33 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-methoxy-2,5-dimethylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 6475231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).